4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]-2-[3-(trifluoromethyl)phenyl]phenol

C24H29F3N4O2 — CID 10600128

IUPAC4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]-2-[3-(trifluoromethyl)phenyl]phenol
SMILESCCc1cc(-c2cccc(C(F)(F)F)c2)c(O)cc1OCCCCCC(C)(C)c1nn[nH]n1
InChIInChI=1S/C24H29F3N4O2/c1-4-16-14-19(17-9-8-10-18(13-17)24(25,26)27)20(32)15-21(16)33-12-7-5-6-11-23(2,3)22-28-30-31-29-22/h8-10,13-15,32H,4-7,11-12H2,1-3H3,(H,28,29,30,31)
InChIKeyGBQJYQUQMXHDLH-UHFFFAOYSA-N
MW462.52 g/mol
LogP6.07
Rot. Bonds10

About 4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]-2-[3-(trifluoromethyl)phenyl]phenol

4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]-2-[3-(trifluoromethyl)phenyl]phenol (PubChem CID 10600128) has the molecular formula C24H29F3N4O2 and a molecular weight of 462.52 g/mol. Its IUPAC name is 4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]-2-[3-(trifluoromethyl)phenyl]phenol.

Molecular Properties

Compound Name4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]-2-[3-(trifluoromethyl)phenyl]phenol
PubChem CID10600128
Molecular FormulaC24H29F3N4O2
Molecular Weight462.52 g/mol
Exact Mass462.22
IUPAC Name4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]-2-[3-(trifluoromethyl)phenyl]phenol
SMILESCCc1cc(-c2cccc(C(F)(F)F)c2)c(O)cc1OCCCCCC(C)(C)c1nn[nH]n1
InChIInChI=1S/C24H29F3N4O2/c1-4-16-14-19(17-9-8-10-18(13-17)24(25,26)27)20(32)15-21(16)33-12-7-5-6-11-23(2,3)22-28-30-31-29-22/h8-10,13-15,32H,4-7,11-12H2,1-3H3,(H,28,29,30,31)
InChIKeyGBQJYQUQMXHDLH-UHFFFAOYSA-N
XLogP6.07
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.52
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]-2-[3-(trifluoromethyl)phenyl]phenol?
The IUPAC name of 4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]-2-[3-(trifluoromethyl)phenyl]phenol (CID 10600128) is 4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]-2-[3-(trifluoromethyl)phenyl]phenol.
What is the SMILES notation for 4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]-2-[3-(trifluoromethyl)phenyl]phenol?
The canonical SMILES for 4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]-2-[3-(trifluoromethyl)phenyl]phenol is CCc1cc(-c2cccc(C(F)(F)F)c2)c(O)cc1OCCCCCC(C)(C)c1nn[nH]n1.
What is the InChIKey of 4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]-2-[3-(trifluoromethyl)phenyl]phenol?
The InChIKey is GBQJYQUQMXHDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O2/c1-4-16-14-19(17-9-8-10-18(13-17)24(25,26)27)20(32)15-21(16)33-12-7-5-6-11-23(2,3)22-28-30-31-29-22/h8-10,13-15,32H,4-7,11-12H2,1-3H3,(H,28,29,30,31).
What are the key properties of 4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]-2-[3-(trifluoromethyl)phenyl]phenol?
4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]-2-[3-(trifluoromethyl)phenyl]phenol has a molecular weight of 462.52 g/mol, XLogP of 6.07, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]-2-[3-(trifluoromethyl)phenyl]phenol is sourced from PubChem (CID 10600128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).